Near Hartree-Fock quality GTO basis sets for the second-row atoms

Technical Report · Fri May 01 04:00:00 EDT 1987

OSTI ID:6267154

Partridge, H

Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

• Research Organization: National Aeronautics and Space Administration, Moffett Field, CA (USA). Ames Research Center
• OSTI ID: 6267154
• Report Number(s): N-87-22477; NASA-TM-89449; A-87178; NAS-1.15:89449
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALKALINE EARTH METALS
ATOMIC PHYSICS
CHLORINE
ELEMENTS
ENERGY LEVELS
GROUND STATES
HALOGENS
MAGNESIUM
METALS
NONMETALS
OPTIMIZATION
PHOSPHORUS
PHYSICS
SODIUM
SULFUR